GENERAL INFO

Title: 000188584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1339.68299044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4040 2.3697 3.1270 3.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0414 -168.7758 -151.5696 1.3162 -1.2884 -9.1862

JOB |

Energies

Energy Value Units
SCF Done: -1339.68296312 Eh
Zero-point correction 0.426751 Eh
Thermal correction to Energy 0.454074 Eh
Thermal correction to Enthalpy 0.455019 Eh
Thermal correction to Gibbs Free Energy 0.369856 Eh
Sum of electronic and zero-point Energies -1339.256212 Eh
Sum of electronic and thermal Energies -1339.228889 Eh
Sum of electronic and thermal Enthalpies -1339.227945 Eh
Sum of electronic and thermal Free Energies -1339.313107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5900 0.3035 -3.8874 3.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8251 -151.9288 -167.1341 -1.1944 -2.4744 -9.9331

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